beta-D-Glucopyranoside, (2alpha,3beta,5alpha,25S)-27-(beta-D-glucopyranosyloxy)-2-hydroxyspirostan-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[6-deoxy-alpha-L-mannopyranosyl-(1-->4)]-
| Internal ID | e91fa898-f9e4-4c8e-ad1d-6cef0b1b0d9c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-7,9,13-trimethyl-5'-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)O)C)C)OC19CCC(CO9)COC1C(C(C(C(O1)CO)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)C)C)O[C@]19CC[C@H](CO9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| InChI | InChI=1S/C51H84O23/c1-19-32-29(74-51(19)11-8-22(18-66-51)17-65-45-39(61)38(60)35(57)30(15-52)70-45)13-26-24-7-6-23-12-28(27(54)14-50(23,5)25(24)9-10-49(26,32)4)69-48-44(73-47-41(63)37(59)34(56)21(3)68-47)42(64)43(31(16-53)71-48)72-46-40(62)36(58)33(55)20(2)67-46/h19-48,52-64H,6-18H2,1-5H3/t19-,20-,21-,22-,23-,24+,25-,26-,27+,28+,29-,30+,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+,41+,42-,43+,44+,45+,46-,47-,48+,49-,50-,51+/m0/s1 |
| InChI Key | JNVASJAUPSEUEW-CQVGJKFUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C51H84O23 |
| Molecular Weight | 1065.20 g/mol |
| Exact Mass | 1064.54033892 g/mol |
| Topological Polar Surface Area (TPSA) | 355.00 Ų |
| XlogP | -1.60 |
| 373647-11-1 |
| beta-D-Glucopyranoside, (2alpha,3beta,5alpha,25S)-27-(beta-D-glucopyranosyloxy)-2-hydroxyspirostan-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[6-deoxy-alpha-L-mannopyranosyl-(1-->4)]- |
![2D Structure of beta-D-Glucopyranoside, (2alpha,3beta,5alpha,25S)-27-(beta-D-glucopyranosyloxy)-2-hydroxyspirostan-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[6-deoxy-alpha-L-mannopyranosyl-(1-->4)]-](https://plantaedb.com/storage/docs/compounds/2023/11/531e1b60-861f-11ee-8871-e50f86e0f1a0.jpg "2D Structure of beta-D-Glucopyranoside, (2alpha,3beta,5alpha,25S)-27-(beta-D-glucopyranosyloxy)-2-hydroxyspirostan-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[6-deoxy-alpha-L-mannopyranosyl-(1-->4)]-")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.37% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.34% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.25% | 91.49% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.42% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.71% | 95.93% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 94.55% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.41% | 97.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.07% | 97.36% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.35% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.55% | 89.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.92% | 95.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.38% | 96.21% |
| CHEMBL204 | P00734 | Thrombin | 89.08% | 96.01% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 89.04% | 97.86% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.97% | 95.89% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 88.35% | 95.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.53% | 98.10% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 86.94% | 95.83% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.78% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.17% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.36% | 86.33% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.34% | 95.58% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.67% | 93.04% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.89% | 95.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.60% | 89.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.54% | 97.93% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.17% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.14% | 92.86% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.00% | 97.25% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.78% | 92.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Allium tuberosum |
| PubChem | 102301957 |
| LOTUS | LTS0258673 |
| wikiData | Q105132145 |